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OJBTM
Online Journal of Bioinformatics ©
Volume 16 (3): 286-292,
2015.
Molecular modelling-docking cell surface
receptor CD10 target for doxorubicin.
Deepshikha Mishra1, Vinay Kumar Singh2,
Sunita Singh3, Gopeshwar
Narayan1*
1Department of Molecular and Human Genetics; 2Centre
for Bioinformatics, School of Biotechnology, 3Department of Zoology,
Cancer Genetics Laboratory, Department of Molecular and Human Genetics, Banaras
Hindu University, Varanasi , India.
ABSTRACT
Mishra D, Singh VK, Singh S, Narayan G, Molecular
modelling-docking cell surface receptor CD10 target for doxorubicin, Onl J Bioinform., 16 (3): 286-292, 2015. Homology modelling and molecular docking
was done to determine In Silico
binding of doxorubicin to CD10. Crystal structure of human
neutral endopeptidase was complexed with a hetero-aryl-alanine di-acid (PDB ID:
2YB9) simulated with RAMPAGE. Only 0.1% residues were outliers with 97.6%
located in most favoured and 2.3% residues in allowed regions. Stereochemistry
of CD10 protein model was confirmed by Ramachandran plots. Using
discovery studio 3.0 PDB file of human neutral endopeptidase complexed with
hetero-aryl-alanine di-acid, interacted with site residues Arg102, Phe106, Asp107, Arg110, Asn542, Ala543, His583, Glu584,
His587, Glu646, Trp693, Gly695, Tyr697, His711, Gly714 and Arg717. For active
site analysis 21 and 10 sites based on discovery studio 3.0 and Q-site finder
were found. Results suggested that CD10 is a secondary target for doxorubicin
and may share a common active binding site with curcumin.
Keywords: Doxorubicin,
Curcumin, CD10, Cancer, Drug targets, Docking.
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